4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one

C23H22F4N4O — CID 138750583

About 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750583) has the molecular formula C23H22F4N4O and a molecular weight of 446.45 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
• PubChem CID: 138750583
• Molecular Formula: C23H22F4N4O
• Molecular Weight: 446.45 g/mol
• Exact Mass: 446.17
• IUPAC Name: 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cn(C34CC(F)(C3)C4)c(=O)cc2n1
• InChI: InChI=1S/C23H22F4N4O/c1-12(14-5-4-6-16(19(14)24)21(3,25)26)28-20-15-8-31(23-9-22(27,10-23)11-23)18(32)7-17(15)29-13(2)30-20/h4-8,12H,9-11H2,1-3H3,(H,28,29,30)/t12-,22?,23?/m1/s1
• InChIKey: RYSQMJGSCPZNCW-OEUPSVAESA-N
• XLogP: 5.12
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.45
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?

The IUPAC name of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one (CID 138750583) is 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one.

What is the SMILES notation for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?

The canonical SMILES for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(C)(F)F)c2F)c2cn(C34CC(F)(C3)C4)c(=O)cc2n1.

What is the InChIKey of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?

The InChIKey is RYSQMJGSCPZNCW-OEUPSVAESA-N. The full InChI is InChI=1S/C23H22F4N4O/c1-12(14-5-4-6-16(19(14)24)21(3,25)26)28-20-15-8-31(23-9-22(27,10-23)11-23)18(32)7-17(15)29-13(2)30-20/h4-8,12H,9-11H2,1-3H3,(H,28,29,30)/t12-,22?,23?/m1/s1.

What are the key properties of 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one?

4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 446.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R)-1-[3-(1,1-difluoroethyl)-2-fluorophenyl]ethyl]amino]-6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-2-methylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).